Characterization of cooperative effects in linear α-glycylglycine clusters

We evaluate the performance of nine functionals (B3LYP, M05, M05-2X, M06, M06-2X, B2PLYP, B2PLYPD, X3LYP, B97D and MPWB1K) in combination with 16 basis sets ranging in complexity from 6-31G(d) to aug-cc-pV5Z for the calculation of the H-bonded water dimer with the goal of defining which combinations of functionals and basis sets provide a combination of economy and accuracy for H-bonded systems. We have compared the results to the best non-DFT molecular orbital calculations and to experimental results. Several of the smaller basis sets lead to qualitatively incorrect geometries when optimized on a normal potential energy surface (PES). This problem disappears when the optimization is performed on a counterpoise corrected PES. The calculated ΔE's with the largest basis sets vary from -4.42 (B97D) to -5.19 (B2PLYPD) kcal/mol for the different functionals. Small basis sets generally predict stronger interactions than the large ones. We found that, due to error compensation, the smaller basis sets gave the best results (in comparison to experimental and high level non-DFT MO calculations) when combined with a functional that predicts a weak interaction with the largest basis set. Since many applications are complex systems and require economical calculations, we suggest the following functional/basis set combinations in order of increasing complexity and cost: 1) D95(d,p) with B3LYP, B97D, M06 or MPWB1k; 2) 6-311G(d,p) with B3LYP; 3) D95++(d,p) with B3LYP, B97D or MPWB1K; 4)6-311++G(d,p) with B3LYP or B97D; and 5) aug-cc-pVDZ with M05-2X, M06-2X or X3LYP.

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A comparison of the behavior of functional/basis set combinations for hydrogen‐bonding in the water dimer with emphasis on basis set superposition error

Plumley

2011

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DFT study of 17O, 1H and 13C NMR chemical shifts in two forms of native cellulose, I and I

Esrafili

Ahmadin

2012

Carbohydrate Research

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Study of CO⋯HN Hydrogen bond interactions in amyloid beta (Aβ): A DFT study of the electric field gradient and CS tensors and NBO analysis

Karami

Behzadi

Hadipour

et al. 2011

Computational and Theoretical Chemistry

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Characterization of cooperative effects in linear α-glycylglycine clusters

Cited by 6 publications

References 51 publications

A comparison of the behavior of functional/basis set combinations for hydrogen‐bonding in the water dimer with emphasis on basis set superposition error

A comparison of the behavior of functional/basis set combinations for hydrogen‐bonding in the water dimer with emphasis on basis set superposition error

DFT study of 17O, 1H and 13C NMR chemical shifts in two forms of native cellulose, I and I

Study of CO⋯HN Hydrogen bond interactions in amyloid beta (Aβ): A DFT study of the electric field gradient and CS tensors and NBO analysis

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